CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107584_t0 (8093)

Formula C₈H₅N₅O₂

MW 203.16

InChIKey CCMONGNSGSFVFM-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 0.7135

PSA 100.72

MR 49.2037

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.76257

PM7_Total_Energy_ev -2566.53323

PM7_Electronic_Energy_ev -13897.5171

PM7_Dipole_Debye 3.44219

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev -2.714

PM7_COSMO_Area_square_ang 204.02

PM7_COSMO_Volue_cubic_ang 208.02

PM7_Electron_Affinity_ev 2.714

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 6.774

PM7_Global_Hardness_ev 3.387

PM7_Global_Softness_ev 0.29524653085326247

PM7_Chemical_Potential_ev -6.101

PM7_Electronigativity_ev 6.101

PM7_Back_Donation_Energy_ev -0.84675

PM7_Electrophilicity_ev 5.494862857986418

OPENEYE_Name 6-(1~{H}-pyrrol-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol

SMILES c1cc([nH]c1)c2c(nc3c(n2)non3)O

Canonical_SMILES Oc1nc2nonc2nc1c1ccc[nH]1

InChI 1/C8H5N5O2/c14-8-5(4-2-1-3-9-4)10-6-7(11-8)13-15-12-6/h1-3,9H,(H,11,13,14)/f/h14H

InChI_3D 1S/C8H5N5O2/c14-8-5(4-2-1-3-9-4)10-6-7(11-8)13-15-12-6/h1-3,9H,(H,11,13,14)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,13,9,10,11,12,15,14/F:m/rA:20nCCCCCCCCNNNNNOOHHHHH/rB:s1;d1;;d2s4;;s6;s4;d4s6;s7d8;d6;d7;s3s5;s11s12;s8;s1;s2;s3;s13;s15;/rC:-2.455,.8297,0;-1.7817,.0884,0;-1.9565,1.6965,0;;-.8675,.4975,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-.9764,1.4961,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.9521,.776,0;-1.8841,-.401,0;-2.162,2.1523,0;-.6068,1.8329,0;-.8646,-2.007,0;

Duplicates CHEMBL107584_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107584_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107584_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107584_t0.sdf

Formula	C₈H₅N₅O₂
MW	203.16
InChIKey	CCMONGNSGSFVFM-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	0.7135
PSA	100.72
MR	49.2037
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.76257
PM7_Total_Energy_ev	-2566.53323
PM7_Electronic_Energy_ev	-13897.5171
PM7_Dipole_Debye	3.44219
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	-2.714
PM7_COSMO_Area_square_ang	204.02
PM7_COSMO_Volue_cubic_ang	208.02
PM7_Electron_Affinity_ev	2.714
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	6.774
PM7_Global_Hardness_ev	3.387
PM7_Global_Softness_ev	0.29524653085326247
PM7_Chemical_Potential_ev	-6.101
PM7_Electronigativity_ev	6.101
PM7_Back_Donation_Energy_ev	-0.84675
PM7_Electrophilicity_ev	5.494862857986418
OPENEYE_Name	6-(1~{H}-pyrrol-2-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc([nH]c1)c2c(nc3c(n2)non3)O
Canonical_SMILES	Oc1nc2nonc2nc1c1ccc[nH]1
InChI	1/C8H5N5O2/c14-8-5(4-2-1-3-9-4)10-6-7(11-8)13-15-12-6/h1-3,9H,(H,11,13,14)/f/h14H
InChI_3D	1S/C8H5N5O2/c14-8-5(4-2-1-3-9-4)10-6-7(11-8)13-15-12-6/h1-3,9H,(H,11,13,14)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,13,9,10,11,12,15,14/F:m/rA:20nCCCCCCCCNNNNNOOHHHHH/rB:s1;d1;;d2s4;;s6;s4;d4s6;s7d8;d6;d7;s3s5;s11s12;s8;s1;s2;s3;s13;s15;/rC:-2.455,.8297,0;-1.7817,.0884,0;-1.9565,1.6965,0;;-.8675,.4975,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;-.9764,1.4961,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.9521,.776,0;-1.8841,-.401,0;-2.162,2.1523,0;-.6068,1.8329,0;-.8646,-2.007,0;
Duplicates	CHEMBL107584_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107584_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107584_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107584_t0.sdf